CID 11227644

(2r,3r,4s)-2-[(2r,3s,4r,5r,6s)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C12H19NO19S3
SMILES
C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1
InChIKey
LRPGJWKAYQRIAQ-NODFLXBDSA-N
Compound name
(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

576.9713 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.97858 203.1
[M+Na]+ 599.96052 207.3
[M-H]- 575.96402 200.7
[M+NH4]+ 595.00512 204.9
[M+K]+ 615.93446 201.5
[M+H-H2O]+ 559.96856 196.4
[M+HCOO]- 621.96950 207.5
[M+CH3COO]- 635.98515 237.8
[M+Na-2H]- 597.94597 223.5
[M]+ 576.97075 212.1
[M]- 576.97185 212.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.